过渡金属原子掺杂对单层MoS2磁性的影响

摘要

本文利用基于密度泛函理论的第一性原理平面波赝势方法分别计算了本征及过渡金属掺杂单层MoS2的晶格参数、电子结构和磁性性质.计算结果显示,过渡金属掺杂所引起的晶格畸变与杂质原子的共价半径有联系,但并不完全取决于共价半径的大小.分析电子结构可以看到,VIIB、VIII和IB族杂质中除Ag和Re外的掺杂体系都对外显示磁性,磁矩主要集中在掺杂的过渡金属原子上.掺杂体系的禁带区域都出现了数目不等的杂质能级,这些杂质能级主要由杂质的d、S的3p和Mo的4d轨道组成.%Effects of transition metal doping on electronic structure and magnetic properties of monolayer MoS2 are conducted by using the plane-wave pseudopotential density functional theory method. Calculations indicate that lattice distortion in doped monolayer MoS2 is relative to the magnitude of the covalent radius of doping atom. Analysis of electronic structure shows that VIIB, VIII and IB impurities except Ag and Re exhibit magnetism. The magnetic moments are mainly concentrated on the doped atoms. Doping systems induce different number energy levels in the forbidden band of MoS2, and these impurity levels are composed mainly by doping atom-d, S-3 p and Mo-4 d.